USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 163 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 160:sc= -6.29! (180deg=-8.17!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 165:sc= -0.32 USER MOD Single : A 12 TYR OH : rot -112:sc= 0.602 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.309 2.250 -4.860 1.00 3.24 N ATOM 2 CA LYS A 1 -2.004 3.549 -4.691 1.00 2.64 C ATOM 3 C LYS A 1 -3.468 3.335 -4.328 1.00 2.12 C ATOM 4 O LYS A 1 -4.365 3.773 -5.048 1.00 2.60 O ATOM 5 CB LYS A 1 -1.895 4.342 -5.999 1.00 3.27 C ATOM 6 CG LYS A 1 -2.017 3.491 -7.256 1.00 4.02 C ATOM 7 CD LYS A 1 -1.355 4.163 -8.448 1.00 4.79 C ATOM 8 CE LYS A 1 0.024 3.585 -8.718 1.00 5.53 C ATOM 9 NZ LYS A 1 0.870 4.515 -9.516 1.00 5.99 N ATOM 0 H1 LYS A 1 -0.444 2.389 -5.420 1.00 3.24 H new ATOM 0 H2 LYS A 1 -1.059 1.866 -3.926 1.00 3.24 H new ATOM 0 H3 LYS A 1 -1.936 1.582 -5.352 1.00 3.24 H new ATOM 0 HA LYS A 1 -1.535 4.105 -3.879 1.00 2.64 H new ATOM 0 HB2 LYS A 1 -2.673 5.106 -6.014 1.00 3.27 H new ATOM 0 HB3 LYS A 1 -0.937 4.862 -6.017 1.00 3.27 H new ATOM 0 HG2 LYS A 1 -1.558 2.518 -7.084 1.00 4.02 H new ATOM 0 HG3 LYS A 1 -3.070 3.313 -7.475 1.00 4.02 H new ATOM 0 HD2 LYS A 1 -1.982 4.039 -9.331 1.00 4.79 H new ATOM 0 HD3 LYS A 1 -1.272 5.234 -8.263 1.00 4.79 H new ATOM 0 HE2 LYS A 1 0.518 3.367 -7.771 1.00 5.53 H new ATOM 0 HE3 LYS A 1 -0.077 2.639 -9.250 1.00 5.53 H new ATOM 0 HZ1 LYS A 1 1.802 4.083 -9.678 1.00 5.99 H new ATOM 0 HZ2 LYS A 1 0.412 4.703 -10.430 1.00 5.99 H new ATOM 0 HZ3 LYS A 1 0.988 5.409 -8.997 1.00 5.99 H new ATOM 25 N TRP A 2 -3.707 2.637 -3.222 1.00 1.50 N ATOM 26 CA TRP A 2 -5.066 2.349 -2.802 1.00 1.41 C ATOM 27 C TRP A 2 -5.938 3.599 -2.592 1.00 1.36 C ATOM 28 O TRP A 2 -6.765 3.909 -3.449 1.00 2.03 O ATOM 29 CB TRP A 2 -5.124 1.417 -1.584 1.00 1.64 C ATOM 30 CG TRP A 2 -4.276 1.755 -0.380 1.00 1.71 C ATOM 31 CD1 TRP A 2 -4.287 1.050 0.786 1.00 1.74 C ATOM 32 CD2 TRP A 2 -3.301 2.808 -0.192 1.00 2.48 C ATOM 33 NE1 TRP A 2 -3.424 1.605 1.695 1.00 2.29 N ATOM 34 CE2 TRP A 2 -2.799 2.669 1.122 1.00 2.86 C ATOM 35 CE3 TRP A 2 -2.802 3.854 -0.979 1.00 3.17 C ATOM 36 CZ2 TRP A 2 -1.838 3.519 1.653 1.00 3.88 C ATOM 37 CZ3 TRP A 2 -1.844 4.690 -0.446 1.00 4.20 C ATOM 38 CH2 TRP A 2 -1.370 4.517 0.858 1.00 4.54 C ATOM 0 H TRP A 2 -2.982 2.265 -2.608 1.00 1.50 H new ATOM 0 HA TRP A 2 -5.503 1.817 -3.647 1.00 1.41 H new ATOM 0 HB2 TRP A 2 -6.162 1.365 -1.255 1.00 1.64 H new ATOM 0 HB3 TRP A 2 -4.844 0.417 -1.917 1.00 1.64 H new ATOM 0 HD1 TRP A 2 -4.892 0.174 0.969 1.00 1.74 H new ATOM 0 HE1 TRP A 2 -3.274 1.274 2.648 1.00 2.29 H new ATOM 0 HE3 TRP A 2 -3.162 4.003 -1.986 1.00 3.17 H new ATOM 0 HZ2 TRP A 2 -1.475 3.392 2.662 1.00 3.88 H new ATOM 0 HZ3 TRP A 2 -1.451 5.496 -1.049 1.00 4.20 H new ATOM 0 HH2 TRP A 2 -0.617 5.190 1.241 1.00 4.54 H new ATOM 49 N TYR A 3 -5.819 4.290 -1.450 1.00 1.17 N ATOM 50 CA TYR A 3 -6.685 5.446 -1.197 1.00 1.34 C ATOM 51 C TYR A 3 -5.944 6.785 -0.955 1.00 1.16 C ATOM 52 O TYR A 3 -4.980 7.103 -1.648 1.00 1.37 O ATOM 53 CB TYR A 3 -7.646 5.107 -0.053 1.00 1.77 C ATOM 54 CG TYR A 3 -6.997 4.457 1.150 1.00 1.93 C ATOM 55 CD1 TYR A 3 -6.609 3.125 1.121 1.00 2.44 C ATOM 56 CD2 TYR A 3 -6.798 5.167 2.322 1.00 2.33 C ATOM 57 CE1 TYR A 3 -6.033 2.526 2.227 1.00 2.78 C ATOM 58 CE2 TYR A 3 -6.230 4.574 3.431 1.00 2.67 C ATOM 59 CZ TYR A 3 -5.846 3.254 3.378 1.00 2.68 C ATOM 60 OH TYR A 3 -5.279 2.661 4.481 1.00 3.16 O ATOM 0 H TYR A 3 -5.152 4.077 -0.708 1.00 1.17 H new ATOM 0 HA TYR A 3 -7.241 5.629 -2.117 1.00 1.34 H new ATOM 0 HB2 TYR A 3 -8.142 6.023 0.270 1.00 1.77 H new ATOM 0 HB3 TYR A 3 -8.421 4.442 -0.434 1.00 1.77 H new ATOM 0 HD1 TYR A 3 -6.759 2.547 0.221 1.00 2.44 H new ATOM 0 HD2 TYR A 3 -7.093 6.205 2.369 1.00 2.33 H new ATOM 0 HE1 TYR A 3 -5.731 1.490 2.186 1.00 2.78 H new ATOM 0 HE2 TYR A 3 -6.087 5.144 4.337 1.00 2.67 H new ATOM 0 HH TYR A 3 -5.218 3.315 5.209 1.00 3.16 H new ATOM 70 N PHE A 4 -6.480 7.594 -0.020 1.00 1.32 N ATOM 71 CA PHE A 4 -5.984 8.947 0.295 1.00 1.45 C ATOM 72 C PHE A 4 -4.512 9.223 -0.030 1.00 1.44 C ATOM 73 O PHE A 4 -4.181 10.347 -0.412 1.00 2.12 O ATOM 74 CB PHE A 4 -6.306 9.330 1.751 1.00 1.66 C ATOM 75 CG PHE A 4 -5.524 8.612 2.823 1.00 1.78 C ATOM 76 CD1 PHE A 4 -5.018 7.341 2.622 1.00 2.24 C ATOM 77 CD2 PHE A 4 -5.321 9.218 4.054 1.00 2.33 C ATOM 78 CE1 PHE A 4 -4.323 6.685 3.625 1.00 2.67 C ATOM 79 CE2 PHE A 4 -4.624 8.571 5.058 1.00 2.78 C ATOM 80 CZ PHE A 4 -4.126 7.302 4.843 1.00 2.74 C ATOM 0 H PHE A 4 -7.283 7.320 0.546 1.00 1.32 H new ATOM 0 HA PHE A 4 -6.532 9.592 -0.392 1.00 1.45 H new ATOM 0 HB2 PHE A 4 -6.140 10.401 1.867 1.00 1.66 H new ATOM 0 HB3 PHE A 4 -7.367 9.151 1.925 1.00 1.66 H new ATOM 0 HD1 PHE A 4 -5.167 6.853 1.670 1.00 2.24 H new ATOM 0 HD2 PHE A 4 -5.713 10.209 4.231 1.00 2.33 H new ATOM 0 HE1 PHE A 4 -3.936 5.691 3.453 1.00 2.67 H new ATOM 0 HE2 PHE A 4 -4.470 9.058 6.009 1.00 2.78 H new ATOM 0 HZ PHE A 4 -3.584 6.793 5.626 1.00 2.74 H new ATOM 90 N ARG A 5 -3.621 8.251 0.112 1.00 1.30 N ATOM 91 CA ARG A 5 -2.209 8.504 -0.190 1.00 1.49 C ATOM 92 C ARG A 5 -1.917 8.218 -1.645 1.00 1.43 C ATOM 93 O ARG A 5 -1.233 8.995 -2.310 1.00 1.79 O ATOM 94 CB ARG A 5 -1.279 7.699 0.715 1.00 1.77 C ATOM 95 CG ARG A 5 -1.876 7.389 2.075 1.00 1.98 C ATOM 96 CD ARG A 5 -1.791 8.597 2.998 1.00 2.92 C ATOM 97 NE ARG A 5 -2.574 9.733 2.505 1.00 3.41 N ATOM 98 CZ ARG A 5 -2.912 10.778 3.256 1.00 4.52 C ATOM 99 NH1 ARG A 5 -2.552 10.832 4.534 1.00 5.11 N ATOM 100 NH2 ARG A 5 -3.613 11.773 2.729 1.00 5.26 N ATOM 0 H ARG A 5 -3.836 7.304 0.425 1.00 1.30 H new ATOM 0 HA ARG A 5 -2.018 9.559 0.005 1.00 1.49 H new ATOM 0 HB2 ARG A 5 -1.022 6.763 0.218 1.00 1.77 H new ATOM 0 HB3 ARG A 5 -0.350 8.253 0.853 1.00 1.77 H new ATOM 0 HG2 ARG A 5 -2.917 7.089 1.959 1.00 1.98 H new ATOM 0 HG3 ARG A 5 -1.349 6.547 2.524 1.00 1.98 H new ATOM 0 HD2 ARG A 5 -2.146 8.318 3.990 1.00 2.92 H new ATOM 0 HD3 ARG A 5 -0.748 8.897 3.105 1.00 2.92 H new ATOM 0 HE ARG A 5 -2.877 9.722 1.531 1.00 3.41 H new ATOM 0 HH11 ARG A 5 -2.013 10.069 4.945 1.00 5.11 H new ATOM 0 HH12 ARG A 5 -2.814 11.636 5.104 1.00 5.11 H new ATOM 0 HH21 ARG A 5 -3.893 11.737 1.749 1.00 5.26 H new ATOM 0 HH22 ARG A 5 -3.873 12.574 3.304 1.00 5.26 H new ATOM 114 N VAL A 6 -2.467 7.117 -2.147 1.00 1.34 N ATOM 115 CA VAL A 6 -2.293 6.745 -3.545 1.00 1.61 C ATOM 116 C VAL A 6 -0.896 7.133 -4.043 1.00 1.71 C ATOM 117 O VAL A 6 -0.736 8.071 -4.824 1.00 2.36 O ATOM 118 CB VAL A 6 -3.388 7.419 -4.405 1.00 2.01 C ATOM 119 CG1 VAL A 6 -3.721 8.799 -3.845 1.00 2.10 C ATOM 120 CG2 VAL A 6 -2.984 7.500 -5.873 1.00 2.44 C ATOM 0 H VAL A 6 -3.037 6.467 -1.606 1.00 1.34 H new ATOM 0 HA VAL A 6 -2.389 5.663 -3.635 1.00 1.61 H new ATOM 0 HB VAL A 6 -4.284 6.800 -4.358 1.00 2.01 H new ATOM 0 HG11 VAL A 6 -4.493 9.264 -4.458 1.00 2.10 H new ATOM 0 HG12 VAL A 6 -4.082 8.699 -2.821 1.00 2.10 H new ATOM 0 HG13 VAL A 6 -2.826 9.421 -3.855 1.00 2.10 H new ATOM 0 HG21 VAL A 6 -3.779 7.980 -6.443 1.00 2.44 H new ATOM 0 HG22 VAL A 6 -2.068 8.083 -5.967 1.00 2.44 H new ATOM 0 HG23 VAL A 6 -2.815 6.495 -6.260 1.00 2.44 H new ATOM 130 N TYR A 7 0.112 6.427 -3.553 1.00 1.39 N ATOM 131 CA TYR A 7 1.486 6.722 -3.920 1.00 1.67 C ATOM 132 C TYR A 7 2.364 5.472 -3.986 1.00 1.52 C ATOM 133 O TYR A 7 3.590 5.581 -4.008 1.00 1.84 O ATOM 134 CB TYR A 7 2.066 7.704 -2.906 1.00 1.99 C ATOM 135 CG TYR A 7 1.992 7.241 -1.459 1.00 1.99 C ATOM 136 CD1 TYR A 7 1.648 5.931 -1.124 1.00 2.34 C ATOM 137 CD2 TYR A 7 2.271 8.124 -0.423 1.00 2.37 C ATOM 138 CE1 TYR A 7 1.584 5.524 0.194 1.00 2.54 C ATOM 139 CE2 TYR A 7 2.210 7.722 0.897 1.00 2.59 C ATOM 140 CZ TYR A 7 1.867 6.421 1.201 1.00 2.45 C ATOM 141 OH TYR A 7 1.805 6.018 2.515 1.00 2.84 O ATOM 0 H TYR A 7 0.004 5.649 -2.903 1.00 1.39 H new ATOM 0 HA TYR A 7 1.476 7.154 -4.921 1.00 1.67 H new ATOM 0 HB2 TYR A 7 3.109 7.894 -3.160 1.00 1.99 H new ATOM 0 HB3 TYR A 7 1.538 8.653 -2.997 1.00 1.99 H new ATOM 0 HD1 TYR A 7 1.428 5.223 -1.909 1.00 2.34 H new ATOM 0 HD2 TYR A 7 2.541 9.144 -0.654 1.00 2.37 H new ATOM 0 HE1 TYR A 7 1.313 4.507 0.435 1.00 2.54 H new ATOM 0 HE2 TYR A 7 2.430 8.424 1.688 1.00 2.59 H new ATOM 0 HH TYR A 7 2.034 6.771 3.099 1.00 2.84 H new ATOM 151 N TYR A 8 1.756 4.288 -3.997 1.00 1.23 N ATOM 152 CA TYR A 8 2.541 3.057 -4.037 1.00 1.20 C ATOM 153 C TYR A 8 1.939 1.993 -4.962 1.00 1.12 C ATOM 154 O TYR A 8 2.302 1.914 -6.134 1.00 1.84 O ATOM 155 CB TYR A 8 2.694 2.491 -2.622 1.00 1.26 C ATOM 156 CG TYR A 8 3.065 1.020 -2.597 1.00 1.24 C ATOM 157 CD1 TYR A 8 4.215 0.568 -3.232 1.00 1.74 C ATOM 158 CD2 TYR A 8 2.254 0.081 -1.968 1.00 1.84 C ATOM 159 CE1 TYR A 8 4.549 -0.771 -3.236 1.00 2.04 C ATOM 160 CE2 TYR A 8 2.580 -1.256 -1.970 1.00 2.12 C ATOM 161 CZ TYR A 8 3.728 -1.680 -2.604 1.00 1.94 C ATOM 162 OH TYR A 8 4.054 -3.017 -2.608 1.00 2.46 O ATOM 0 H TYR A 8 0.745 4.155 -3.979 1.00 1.23 H new ATOM 0 HA TYR A 8 3.517 3.317 -4.446 1.00 1.20 H new ATOM 0 HB2 TYR A 8 3.458 3.060 -2.092 1.00 1.26 H new ATOM 0 HB3 TYR A 8 1.759 2.631 -2.080 1.00 1.26 H new ATOM 0 HD1 TYR A 8 4.859 1.277 -3.731 1.00 1.74 H new ATOM 0 HD2 TYR A 8 1.353 0.407 -1.470 1.00 1.84 H new ATOM 0 HE1 TYR A 8 5.449 -1.105 -3.732 1.00 2.04 H new ATOM 0 HE2 TYR A 8 1.938 -1.971 -1.476 1.00 2.12 H new ATOM 0 HH TYR A 8 3.519 -3.486 -1.934 1.00 2.46 H new ATOM 172 N ARG A 9 1.055 1.156 -4.394 1.00 1.05 N ATOM 173 CA ARG A 9 0.408 0.045 -5.091 1.00 1.28 C ATOM 174 C ARG A 9 1.068 -1.265 -4.667 1.00 1.43 C ATOM 175 O ARG A 9 2.257 -1.476 -4.908 1.00 2.27 O ATOM 176 CB ARG A 9 0.446 0.213 -6.622 1.00 1.79 C ATOM 177 CG ARG A 9 1.684 -0.378 -7.287 1.00 2.13 C ATOM 178 CD ARG A 9 1.549 -1.880 -7.462 1.00 2.73 C ATOM 179 NE ARG A 9 1.427 -2.265 -8.866 1.00 3.33 N ATOM 180 CZ ARG A 9 2.447 -2.277 -9.722 1.00 3.98 C ATOM 181 NH1 ARG A 9 3.663 -1.930 -9.322 1.00 4.27 N ATOM 182 NH2 ARG A 9 2.249 -2.637 -10.983 1.00 4.77 N ATOM 0 H ARG A 9 0.768 1.239 -3.419 1.00 1.05 H new ATOM 0 HA ARG A 9 -0.645 0.032 -4.811 1.00 1.28 H new ATOM 0 HB2 ARG A 9 -0.440 -0.256 -7.049 1.00 1.79 H new ATOM 0 HB3 ARG A 9 0.392 1.275 -6.861 1.00 1.79 H new ATOM 0 HG2 ARG A 9 1.837 0.092 -8.259 1.00 2.13 H new ATOM 0 HG3 ARG A 9 2.565 -0.157 -6.684 1.00 2.13 H new ATOM 0 HD2 ARG A 9 2.417 -2.374 -7.026 1.00 2.73 H new ATOM 0 HD3 ARG A 9 0.674 -2.230 -6.914 1.00 2.73 H new ATOM 0 HE ARG A 9 0.507 -2.541 -9.211 1.00 3.33 H new ATOM 0 HH11 ARG A 9 3.821 -1.652 -8.354 1.00 4.27 H new ATOM 0 HH12 ARG A 9 4.440 -1.941 -9.983 1.00 4.27 H new ATOM 0 HH21 ARG A 9 1.316 -2.904 -11.297 1.00 4.77 H new ATOM 0 HH22 ARG A 9 3.030 -2.646 -11.639 1.00 4.77 H new ATOM 196 N GLY A 10 0.302 -2.140 -4.021 1.00 1.49 N ATOM 197 CA GLY A 10 0.858 -3.405 -3.577 1.00 2.05 C ATOM 198 C GLY A 10 0.443 -3.785 -2.167 1.00 1.79 C ATOM 199 O GLY A 10 0.632 -4.926 -1.748 1.00 2.30 O ATOM 0 H GLY A 10 -0.683 -1.998 -3.799 1.00 1.49 H new ATOM 0 HA2 GLY A 10 0.546 -4.192 -4.264 1.00 2.05 H new ATOM 0 HA3 GLY A 10 1.946 -3.352 -3.626 1.00 2.05 H new ATOM 203 N ILE A 11 -0.109 -2.829 -1.426 1.00 1.41 N ATOM 204 CA ILE A 11 -0.532 -3.075 -0.050 1.00 1.32 C ATOM 205 C ILE A 11 -1.352 -4.357 0.067 1.00 1.32 C ATOM 206 O ILE A 11 -1.315 -5.035 1.094 1.00 1.88 O ATOM 207 CB ILE A 11 -1.356 -1.896 0.500 1.00 1.36 C ATOM 208 CG1 ILE A 11 -0.604 -0.580 0.303 1.00 1.57 C ATOM 209 CG2 ILE A 11 -1.683 -2.111 1.971 1.00 1.78 C ATOM 210 CD1 ILE A 11 -1.445 0.487 -0.358 1.00 1.39 C ATOM 0 H ILE A 11 -0.274 -1.877 -1.754 1.00 1.41 H new ATOM 0 HA ILE A 11 0.377 -3.184 0.541 1.00 1.32 H new ATOM 0 HB ILE A 11 -2.293 -1.843 -0.054 1.00 1.36 H new ATOM 0 HG12 ILE A 11 -0.260 -0.216 1.271 1.00 1.57 H new ATOM 0 HG13 ILE A 11 0.284 -0.762 -0.303 1.00 1.57 H new ATOM 0 HG21 ILE A 11 -2.266 -1.267 2.341 1.00 1.78 H new ATOM 0 HG22 ILE A 11 -2.260 -3.029 2.085 1.00 1.78 H new ATOM 0 HG23 ILE A 11 -0.758 -2.191 2.541 1.00 1.78 H new ATOM 0 HD11 ILE A 11 -0.856 1.397 -0.470 1.00 1.39 H new ATOM 0 HD12 ILE A 11 -1.767 0.140 -1.340 1.00 1.39 H new ATOM 0 HD13 ILE A 11 -2.320 0.695 0.259 1.00 1.39 H new ATOM 222 N TYR A 12 -2.088 -4.686 -0.989 1.00 1.21 N ATOM 223 CA TYR A 12 -2.910 -5.890 -0.996 1.00 1.28 C ATOM 224 C TYR A 12 -3.958 -5.841 0.113 1.00 1.25 C ATOM 225 O TYR A 12 -4.290 -6.865 0.709 1.00 1.68 O ATOM 226 CB TYR A 12 -2.031 -7.131 -0.829 1.00 2.00 C ATOM 227 CG TYR A 12 -2.655 -8.398 -1.369 1.00 2.34 C ATOM 228 CD1 TYR A 12 -2.478 -8.772 -2.696 1.00 3.07 C ATOM 229 CD2 TYR A 12 -3.421 -9.222 -0.553 1.00 2.63 C ATOM 230 CE1 TYR A 12 -3.047 -9.929 -3.193 1.00 3.63 C ATOM 231 CE2 TYR A 12 -3.991 -10.381 -1.042 1.00 3.22 C ATOM 232 CZ TYR A 12 -3.802 -10.730 -2.363 1.00 3.56 C ATOM 233 OH TYR A 12 -4.369 -11.883 -2.855 1.00 4.29 O ATOM 0 H TYR A 12 -2.132 -4.138 -1.848 1.00 1.21 H new ATOM 0 HA TYR A 12 -3.426 -5.943 -1.955 1.00 1.28 H new ATOM 0 HB2 TYR A 12 -1.080 -6.962 -1.334 1.00 2.00 H new ATOM 0 HB3 TYR A 12 -1.810 -7.268 0.229 1.00 2.00 H new ATOM 0 HD1 TYR A 12 -1.886 -8.148 -3.349 1.00 3.07 H new ATOM 0 HD2 TYR A 12 -3.573 -8.951 0.481 1.00 2.63 H new ATOM 0 HE1 TYR A 12 -2.901 -10.205 -4.227 1.00 3.63 H new ATOM 0 HE2 TYR A 12 -4.582 -11.011 -0.393 1.00 3.22 H new ATOM 0 HH TYR A 12 -5.344 -11.786 -2.873 1.00 4.29 H new ATOM 243 N TYR A 13 -4.473 -4.647 0.387 1.00 1.42 N ATOM 244 CA TYR A 13 -5.481 -4.474 1.426 1.00 2.14 C ATOM 245 C TYR A 13 -6.858 -4.901 0.925 1.00 2.19 C ATOM 246 O TYR A 13 -7.635 -5.512 1.659 1.00 2.56 O ATOM 247 CB TYR A 13 -5.507 -3.014 1.906 1.00 2.86 C ATOM 248 CG TYR A 13 -6.493 -2.130 1.170 1.00 3.26 C ATOM 249 CD1 TYR A 13 -6.251 -1.724 -0.137 1.00 3.64 C ATOM 250 CD2 TYR A 13 -7.664 -1.703 1.784 1.00 3.90 C ATOM 251 CE1 TYR A 13 -7.150 -0.918 -0.810 1.00 4.37 C ATOM 252 CE2 TYR A 13 -8.566 -0.898 1.116 1.00 4.64 C ATOM 253 CZ TYR A 13 -8.305 -0.507 -0.180 1.00 4.79 C ATOM 254 OH TYR A 13 -9.202 0.295 -0.847 1.00 5.72 O ATOM 0 H TYR A 13 -4.210 -3.787 -0.095 1.00 1.42 H new ATOM 0 HA TYR A 13 -5.217 -5.112 2.269 1.00 2.14 H new ATOM 0 HB2 TYR A 13 -5.747 -2.998 2.969 1.00 2.86 H new ATOM 0 HB3 TYR A 13 -4.508 -2.591 1.798 1.00 2.86 H new ATOM 0 HD1 TYR A 13 -5.347 -2.043 -0.634 1.00 3.64 H new ATOM 0 HD2 TYR A 13 -7.872 -2.005 2.800 1.00 3.90 H new ATOM 0 HE1 TYR A 13 -6.948 -0.611 -1.826 1.00 4.37 H new ATOM 0 HE2 TYR A 13 -9.472 -0.576 1.607 1.00 4.64 H new ATOM 0 HH TYR A 13 -9.962 0.493 -0.261 1.00 5.72 H new ATOM 264 N ARG A 14 -7.152 -4.576 -0.329 1.00 2.18 N ATOM 265 CA ARG A 14 -8.434 -4.925 -0.931 1.00 2.61 C ATOM 266 C ARG A 14 -8.263 -6.023 -1.976 1.00 2.17 C ATOM 267 O ARG A 14 -9.022 -6.101 -2.942 1.00 2.60 O ATOM 268 CB ARG A 14 -9.074 -3.688 -1.567 1.00 3.55 C ATOM 269 CG ARG A 14 -10.179 -3.074 -0.722 1.00 4.30 C ATOM 270 CD ARG A 14 -11.396 -3.982 -0.655 1.00 4.99 C ATOM 271 NE ARG A 14 -12.599 -3.255 -0.255 1.00 5.66 N ATOM 272 CZ ARG A 14 -13.835 -3.733 -0.394 1.00 6.23 C ATOM 273 NH1 ARG A 14 -14.033 -4.934 -0.922 1.00 6.28 N ATOM 274 NH2 ARG A 14 -14.874 -3.007 -0.005 1.00 7.08 N ATOM 0 H ARG A 14 -6.519 -4.071 -0.949 1.00 2.18 H new ATOM 0 HA ARG A 14 -9.089 -5.299 -0.144 1.00 2.61 H new ATOM 0 HB2 ARG A 14 -8.302 -2.939 -1.742 1.00 3.55 H new ATOM 0 HB3 ARG A 14 -9.481 -3.959 -2.541 1.00 3.55 H new ATOM 0 HG2 ARG A 14 -9.807 -2.887 0.285 1.00 4.30 H new ATOM 0 HG3 ARG A 14 -10.466 -2.109 -1.141 1.00 4.30 H new ATOM 0 HD2 ARG A 14 -11.558 -4.444 -1.629 1.00 4.99 H new ATOM 0 HD3 ARG A 14 -11.208 -4.789 0.053 1.00 4.99 H new ATOM 0 HE ARG A 14 -12.486 -2.328 0.154 1.00 5.66 H new ATOM 0 HH11 ARG A 14 -13.237 -5.496 -1.224 1.00 6.28 H new ATOM 0 HH12 ARG A 14 -14.981 -5.295 -1.026 1.00 6.28 H new ATOM 0 HH21 ARG A 14 -14.727 -2.083 0.401 1.00 7.08 H new ATOM 0 HH22 ARG A 14 -15.820 -3.373 -0.111 1.00 7.08 H new ATOM 288 N ARG A 15 -7.259 -6.872 -1.775 1.00 1.80 N ATOM 289 CA ARG A 15 -6.988 -7.967 -2.699 1.00 1.94 C ATOM 290 C ARG A 15 -7.191 -9.315 -2.017 1.00 1.60 C ATOM 291 O ARG A 15 -6.531 -10.299 -2.353 1.00 2.27 O ATOM 292 CB ARG A 15 -5.559 -7.867 -3.237 1.00 2.19 C ATOM 293 CG ARG A 15 -5.167 -6.461 -3.663 1.00 2.48 C ATOM 294 CD ARG A 15 -5.855 -6.058 -4.957 1.00 3.23 C ATOM 295 NE ARG A 15 -4.945 -5.377 -5.873 1.00 3.79 N ATOM 296 CZ ARG A 15 -5.346 -4.619 -6.891 1.00 4.55 C ATOM 297 NH1 ARG A 15 -6.640 -4.444 -7.128 1.00 4.92 N ATOM 298 NH2 ARG A 15 -4.450 -4.036 -7.677 1.00 5.32 N ATOM 0 H ARG A 15 -6.621 -6.822 -0.981 1.00 1.80 H new ATOM 0 HA ARG A 15 -7.689 -7.889 -3.530 1.00 1.94 H new ATOM 0 HB2 ARG A 15 -4.866 -8.212 -2.470 1.00 2.19 H new ATOM 0 HB3 ARG A 15 -5.452 -8.539 -4.089 1.00 2.19 H new ATOM 0 HG2 ARG A 15 -5.429 -5.755 -2.875 1.00 2.48 H new ATOM 0 HG3 ARG A 15 -4.086 -6.407 -3.793 1.00 2.48 H new ATOM 0 HD2 ARG A 15 -6.261 -6.945 -5.443 1.00 3.23 H new ATOM 0 HD3 ARG A 15 -6.698 -5.404 -4.731 1.00 3.23 H new ATOM 0 HE ARG A 15 -3.942 -5.489 -5.724 1.00 3.79 H new ATOM 0 HH11 ARG A 15 -7.333 -4.891 -6.529 1.00 4.92 H new ATOM 0 HH12 ARG A 15 -6.941 -3.862 -7.910 1.00 4.92 H new ATOM 0 HH21 ARG A 15 -3.454 -4.169 -7.501 1.00 5.32 H new ATOM 0 HH22 ARG A 15 -4.757 -3.455 -8.457 1.00 5.32 H new ATOM 312 N TYR A 16 -8.108 -9.355 -1.056 1.00 1.25 N ATOM 313 CA TYR A 16 -8.398 -10.582 -0.325 1.00 1.61 C ATOM 314 C TYR A 16 -8.940 -11.658 -1.263 1.00 2.11 C ATOM 315 O TYR A 16 -9.868 -11.413 -2.034 1.00 2.79 O ATOM 316 CB TYR A 16 -9.402 -10.308 0.797 1.00 1.94 C ATOM 317 CG TYR A 16 -8.890 -10.679 2.172 1.00 2.68 C ATOM 318 CD1 TYR A 16 -7.690 -10.165 2.648 1.00 3.28 C ATOM 319 CD2 TYR A 16 -9.607 -11.541 2.991 1.00 3.51 C ATOM 320 CE1 TYR A 16 -7.219 -10.501 3.903 1.00 4.34 C ATOM 321 CE2 TYR A 16 -9.142 -11.881 4.248 1.00 4.54 C ATOM 322 CZ TYR A 16 -7.948 -11.359 4.699 1.00 4.86 C ATOM 323 OH TYR A 16 -7.482 -11.696 5.949 1.00 6.05 O ATOM 0 H TYR A 16 -8.663 -8.550 -0.765 1.00 1.25 H new ATOM 0 HA TYR A 16 -7.468 -10.944 0.113 1.00 1.61 H new ATOM 0 HB2 TYR A 16 -9.663 -9.250 0.789 1.00 1.94 H new ATOM 0 HB3 TYR A 16 -10.318 -10.864 0.597 1.00 1.94 H new ATOM 0 HD1 TYR A 16 -7.116 -9.492 2.027 1.00 3.28 H new ATOM 0 HD2 TYR A 16 -10.542 -11.952 2.641 1.00 3.51 H new ATOM 0 HE1 TYR A 16 -6.284 -10.093 4.259 1.00 4.34 H new ATOM 0 HE2 TYR A 16 -9.711 -12.552 4.874 1.00 4.54 H new ATOM 0 HH TYR A 16 -8.114 -12.308 6.380 1.00 6.05 H new